CHEBI:168962 - 2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxyphenyl}-3,5,7-trihydroxy-1?-chromen-1-ylium

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ChEBI Name 2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxyphenyl}-3,5,7-trihydroxy-1?-chromen-1-ylium
ChEBI ID CHEBI:168962
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H19O12
Net Charge +1
Average Mass 463.370
Monoisotopic Mass 463.08710
InChI InChI=1S/C21H18O12/c22-8-4-11(24)9-6-12(25)18(31-13(9)5-8)7-1-2-10(23)14(3-7)32-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-6,15-17,19,21,26-28H,(H4-,22,23,24,25,29,30)/p+1
InChIKey ORAFILWCJWXTDM-UHFFFAOYSA-O
SMILES O1C(C(O)C(O)C(O)C1OC=2C=C(C3=[O+]C=4C(C=C3O)=C(O)C=C(O)C4)C=CC2O)C(O)=O
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing 2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxyphenyl}-3,5,7-trihydroxy-1?-chromen-1-ylium (CHEBI:168962) is a β-D-glucosiduronic acid (CHEBI:15341)
2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxyphenyl}-3,5,7-trihydroxy-1?-chromen-1-ylium (CHEBI:168962) is a flavonoids (CHEBI:72544)
IUPAC Name
3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxychromenylium-2-yl)phenoxy]oxane-2-carboxylic acid
Manual Xref Database
HMDB0125142 HMDB
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